1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride

C17H23ClFNOS — CID 18703832

IUPAC1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(C1CC1)C(c1ccccc1F)N1CCC(CS)CC1
InChIInChI=1S/C17H22FNOS.ClH/c18-15-4-2-1-3-14(15)16(17(20)13-5-6-13)19-9-7-12(11-21)8-10-19;/h1-4,12-13,16,21H,5-11H2;1H
InChIKeyAQPLJKRSQTUCQL-UHFFFAOYSA-N
MW343.90 g/mol
LogP3.91
Rot. Bonds5

About 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride

1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 18703832) has the molecular formula C17H23ClFNOS and a molecular weight of 343.90 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID18703832
Molecular FormulaC17H23ClFNOS
Molecular Weight343.90 g/mol
Exact Mass343.12
IUPAC Name1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(C1CC1)C(c1ccccc1F)N1CCC(CS)CC1
InChIInChI=1S/C17H22FNOS.ClH/c18-15-4-2-1-3-14(15)16(17(20)13-5-6-13)19-9-7-12(11-21)8-10-19;/h1-4,12-13,16,21H,5-11H2;1H
InChIKeyAQPLJKRSQTUCQL-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate
CID 18703857
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate
CID 18703840
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
CID 54400228
(7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
CID 86318463
ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
CID 87661970
2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid
CID 58000395
methyl (2S)-2-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-(2-fluorophenyl)acetate
CID 95899793
5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;hydrobromide
CID 66764663
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
CID 78422592
(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
CID 118753469

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride (CID 18703832) is 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride is Cl.O=C(C1CC1)C(c1ccccc1F)N1CCC(CS)CC1.
What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is AQPLJKRSQTUCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS.ClH/c18-15-4-2-1-3-14(15)16(17(20)13-5-6-13)19-9-7-12(11-21)8-10-19;/h1-4,12-13,16,21H,5-11H2;1H.
What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride?
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 343.90 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 18703832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).